6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

C44H52FN7O10 — CID 158285911

About 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (PubChem CID 158285911) has the molecular formula C44H52FN7O10 and a molecular weight of 857.94 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• PubChem CID: 158285911
• Molecular Formula: C44H52FN7O10
• Molecular Weight: 857.94 g/mol
• Exact Mass: 857.38
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
• SMILES: C=C1OCc2c(cc3n(c2=O)Cc2cc4c(CNC(=O)COCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)c(C)c(F)cc4nc2-3)[C@@]1(O)CC
• InChI: InChI=1S/C44H52FN7O10/c1-7-44(60)26(6)62-20-30-31(44)16-34-40-27(19-52(34)43(30)59)15-28-29(24(4)32(45)17-33(28)49-40)18-46-36(54)21-61-22-47-41(57)25(5)48-42(58)39(23(2)3)50-35(53)11-9-8-10-14-51-37(55)12-13-38(51)56/h12-13,15-17,23,25,39,60H,6-11,14,18-22H2,1-5H3,(H,46,54)(H,47,57)(H,48,58)(H,50,53)/t25-,39-,44+/m0/s1
• InChIKey: HYMQVHXBSOAERK-DIRCFTJQSA-N
• XLogP: 2.35
• TPSA: 227.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.94
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide (CID 158285911) is 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is C=C1OCc2c(cc3n(c2=O)Cc2cc4c(CNC(=O)COCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN5C(=O)C=CC5=O)C(C)C)c(C)c(F)cc4nc2-3)[C@@]1(O)CC.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

The InChIKey is HYMQVHXBSOAERK-DIRCFTJQSA-N. The full InChI is InChI=1S/C44H52FN7O10/c1-7-44(60)26(6)62-20-30-31(44)16-34-40-27(19-52(34)43(30)59)15-28-29(24(4)32(45)17-33(28)49-40)18-46-36(54)21-61-22-47-41(57)25(5)48-42(58)39(23(2)3)50-35(53)11-9-8-10-14-51-37(55)12-13-38(51)56/h12-13,15-17,23,25,39,60H,6-11,14,18-22H2,1-5H3,(H,46,54)(H,47,57)(H,48,58)(H,50,53)/t25-,39-,44+/m0/s1.

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide?

6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide has a molecular weight of 857.94 g/mol, XLogP of 2.35, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[(2S)-1-[[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-18-methylidene-14-oxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]methylamino]-2-oxoethoxy]methylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 158285911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).